logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC03625743

 MMsINC code: MMs00911827
Type: Neutral
Formula: C28H32N2O
SMILES:   O=C(NC1CCCCC1)C(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C28H32N2O/c31-28(29-26-19-11-4-12-20-26)27(25-17-9-3-10-18-25)30(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-3,5-10,13-18,26-27H,4,11-12,19-22H2,(H,29,31)/t27-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=138.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -6.43584  SlogP: 6.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118168  Sterimol/B1: 3.303  Sterimol/B2: 4.3258  Sterimol/B3: 4.34505
  Sterimol/B4: 8.9897  Sterimol/L: 16.871 
 
 Surface and Volume Properties
  Accessible surface: 676.107  Positive charged surface: 437.509  Negative charged surface: 238.597  Volume: 435.5
  Hydrophobic surface: 652.24  Hydrophilic surface: 23.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00911828
CHEMDIV-ZINC03625743